PC-Compounds ::= { { id { id cid 132049 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 21, 62, 7, 11, 19, 16, 18, 26, 15, 17, 46, 7, 8, 12, 30, 10, 31, 9, 32, 33, 11, 15, 34, 14, 35, 36, 37, 38, 13, 20, 14, 16, 18, 25, 21, 22, 39, 40, 41, 42, 43, 27, 44, 23, 45, 24, 47, 48, 24, 49, 50, 51, 52, 27, 53, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 22, bottom 21, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 17, bottom 23, below 45, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 30613, 10, -4 }, { 60662, 10, -4 }, { 5713, 10, -4 }, { -51183, 10, -4 }, { 43614, 10, -4 }, { -4848, 10, -4 }, { -6552, 10, -4 }, { 7635, 10, -4 }, { 19903, 10, -4 }, { -19564, 10, -4 }, { 17507, 10, -4 }, { -17503, 10, -4 }, { -29572, 10, -4 }, { -31404, 10, -4 }, { 31774, 10, -4 }, { -41873, 10, -4 }, { 56486, 10, -4 }, { -44931, 10, -4 }, { 4709, 10, -4 }, { -18542, 10, -4 }, { 66387, 10, -4 }, { 63289, 10, -4 }, { 70978, 10, -4 }, { 70121, 10, -4 }, { -42994, 10, -4 }, { -65488, 10, -4 }, { -31024, 10, -4 }, { -70945, 10, -4 }, { -72969, 10, -4 }, { -3404, 10, -4 }, { -782, 10, -3 }, { 9486, 10, -4 }, { 5946, 10, -4 }, { 21908, 10, -4 }, { -21488, 10, -4 }, { -1828, 10, -3 }, { 26426, 10, -4 }, { 16495, 10, -4 }, { 54964, 10, -4 }, { -50591, 10, -4 }, { -2686, 10, -4 }, { 2112, 10, -4 }, { 14192, 10, -4 }, { -9679, 10, -4 }, { 74953, 10, -4 }, { 43414, 10, -4 }, { 56417, 10, -4 }, { 70963, 10, -4 }, { 81143, 10, -4 }, { 64544, 10, -4 }, { 80034, 10, -4 }, { 64251, 10, -4 }, { -5251, 10, -3 }, { -67424, 10, -4 }, { -3144, 10, -3 }, { -69909, 10, -4 }, { -81574, 10, -4 }, { -65619, 10, -4 }, { -69082, 10, -4 }, { -83639, 10, -4 }, { -72021, 10, -4 }, { 67294, 10, -4 } }, y { { -11202, 10, -4 }, { -16311, 10, -4 }, { 20897, 10, -4 }, { 1266, 10, -4 }, { -2853, 10, -4 }, { -1883, 10, -4 }, { 13161, 10, -4 }, { -8136, 10, -4 }, { 574, 10, -4 }, { 19902, 10, -4 }, { 14983, 10, -4 }, { -9925, 10, -4 }, { -2822, 10, -4 }, { 11066, 10, -4 }, { -512, 10, -3 }, { -8886, 10, -4 }, { -753, 10, -3 }, { 13408, 10, -4 }, { 35004, 10, -4 }, { -23822, 10, -4 }, { -9535, 10, -4 }, { 3327, 10, -4 }, { 4566, 10, -4 }, { 1249, 10, -3 }, { -2268, 10, -3 }, { -416, 10, -4 }, { -3001, 10, -3 }, { 6756, 10, -4 }, { 3731, 10, -4 }, { -1707, 10, -4 }, { 12904, 10, -4 }, { -18149, 10, -4 }, { -9452, 10, -4 }, { 491, 10, -4 }, { 29469, 10, -4 }, { 21827, 10, -4 }, { 20874, 10, -4 }, { 15431, 10, -4 }, { -16723, 10, -4 }, { 22604, 10, -4 }, { 4028, 10, -3 }, { 36208, 10, -4 }, { 40208, 10, -4 }, { -30099, 10, -4 }, { -15391, 10, -4 }, { 2763, 10, -4 }, { 887, 10, -3 }, { -1206, 10, -4 }, { 4531, 10, -4 }, { 9032, 10, -4 }, { 1553, 10, -3 }, { 21613, 10, -4 }, { -27679, 10, -4 }, { -11099, 10, -4 }, { -40821, 10, -4 }, { 1763, 10, -3 }, { 4509, 10, -4 }, { 3578, 10, -4 }, { -1597, 10, -4 }, { 1425, 10, -4 }, { 14469, 10, -4 }, { -1646, 10, -3 } }, z { { -17327, 10, -4 }, { 17803, 10, -4 }, { 2542, 10, -4 }, { 46, 10, -3 }, { 85, 10, -4 }, { 4297, 10, -4 }, { -624, 10, -4 }, { -206, 10, -3 }, { 483, 10, -4 }, { 521, 10, -3 }, { -4009, 10, -4 }, { 1832, 10, -4 }, { 174, 10, -3 }, { 3235, 10, -4 }, { -6719, 10, -4 }, { 26, 10, -4 }, { -4632, 10, -4 }, { 2432, 10, -4 }, { -1318, 10, -4 }, { 39, 10, -3 }, { 6801, 10, -4 }, { -12903, 10, -4 }, { 10359, 10, -4 }, { -2694, 10, -4 }, { -1647, 10, -4 }, { -899, 10, -4 }, { -1386, 10, -4 }, { -13263, 10, -4 }, { 11785, 10, -4 }, { 15203, 10, -4 }, { -1157, 10, -3 }, { 2023, 10, -4 }, { -12836, 10, -4 }, { 1129, 10, -3 }, { 228, 10, -4 }, { 15934, 10, -4 }, { -1483, 10, -4 }, { -14946, 10, -4 }, { -10381, 10, -4 }, { 307, 10, -3 }, { 4784, 10, -4 }, { -11896, 10, -4 }, { 479, 10, -4 }, { 662, 10, -4 }, { 3229, 10, -4 }, { 855, 10, -3 }, { -19379, 10, -4 }, { -19301, 10, -4 }, { 14434, 10, -4 }, { 18033, 10, -4 }, { -6219, 10, -4 }, { -115, 10, -3 }, { -2999, 10, -4 }, { -2348, 10, -4 }, { -2536, 10, -4 }, { -12433, 10, -4 }, { -14649, 10, -4 }, { -22294, 10, -4 }, { 20534, 10, -4 }, { 10899, 10, -4 }, { 13728, 10, -4 }, { 24913, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, 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}, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "1 5 donor", "3 26 28 29 hydrophobe", "5 17 21 22 23 24 rings", "5 4 13 14 16 18 rings", "6 12 13 16 20 25 27 rings", "6 3 6 7 8 9 11 rings", "6 6 7 10 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }